3-oxo-1H-2-benzofuran-5-carbonitrile

C9H5NO2 — CID 13289562

IUPAC3-oxo-1H-2-benzofuran-5-carbonitrile
SMILESN#Cc1ccc2c(c1)C(=O)OC2
InChIInChI=1S/C9H5NO2/c10-4-6-1-2-7-5-12-9(11)8(7)3-6/h1-3H,5H2
InChIKeySHFPTPKYWROKQJ-UHFFFAOYSA-N
MW159.14 g/mol
LogP1.23
Rot. Bonds

About 3-oxo-1H-2-benzofuran-5-carbonitrile

3-oxo-1H-2-benzofuran-5-carbonitrile (PubChem CID 13289562) has the molecular formula C9H5NO2 and a molecular weight of 159.14 g/mol. Its IUPAC name is 3-oxo-1H-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name3-oxo-1H-2-benzofuran-5-carbonitrile
PubChem CID13289562
Molecular FormulaC9H5NO2
Molecular Weight159.14 g/mol
Exact Mass159.03
IUPAC Name3-oxo-1H-2-benzofuran-5-carbonitrile
SMILESN#Cc1ccc2c(c1)C(=O)OC2
InChIInChI=1S/C9H5NO2/c10-4-6-1-2-7-5-12-9(11)8(7)3-6/h1-3H,5H2
InChIKeySHFPTPKYWROKQJ-UHFFFAOYSA-N
XLogP1.23
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-1H-2-benzofuran-5-carbonitrile?
The IUPAC name of 3-oxo-1H-2-benzofuran-5-carbonitrile (CID 13289562) is 3-oxo-1H-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 3-oxo-1H-2-benzofuran-5-carbonitrile?
The canonical SMILES for 3-oxo-1H-2-benzofuran-5-carbonitrile is N#Cc1ccc2c(c1)C(=O)OC2.
What is the InChIKey of 3-oxo-1H-2-benzofuran-5-carbonitrile?
The InChIKey is SHFPTPKYWROKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO2/c10-4-6-1-2-7-5-12-9(11)8(7)3-6/h1-3H,5H2.
What are the key properties of 3-oxo-1H-2-benzofuran-5-carbonitrile?
3-oxo-1H-2-benzofuran-5-carbonitrile has a molecular weight of 159.14 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1H-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 13289562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).